Search results for "orgaaniset yhdisteet"
showing 10 items of 78 documents
Synthesis of 6,12-Disubstituted Methanodibenzo[b,f][1,5]dioxocins : Pyrrolidine Catalyzed Self-Condensation of 2′-Hydroxyacetophenones
2019
The preparation of unprecedented 6,12-disubstituted methanodibenzo[b,f][1,5]dioxocins from pyrrolidine catalyzed self-condensation of 2′-hydroxyacetophenones is herein described. This method provides easy access to this highly bridged complex core, resulting in construction of two C–O and two C–C bonds, a methylene bridge and two quaternary centers in a single step. The intricate methanodibenzo[b,f][1,5]dioxocin compounds were obtained in up to moderate yields after optimization of the reaction conditions concerning solvent, reaction times and the use of additives. Several halide substituted methanodibenzo[b,f][1,5]dioxocins could be prepared from correspondent 2′-hydroxyacetophenones.
Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions
2022
We have trained the Extreme Minimum Learning Machine (EMLM) machine learning model to predict chemical potentials of individual conformers of multifunctional organic compounds containing carbon, hydrogen, and oxygen. The model is able to predict chemical potentials of molecules that are in the size range of the training data with a root-mean-square error (RMSE) of 0.5 kcal/mol. There is also a linear correlation between calculated and predicted chemical potentials of molecules that are larger than those included in the training set. Finding the lowest chemical potential conformers is useful in condensed phase thermodynamic property calculations, in order to reduce the number of computationa…
Room-Temperature Magnetic Bistability in a Salt of Organic Radical Ions
2021
International audience; Cocrystallization of 7,7′,8,8′-tetracyanoquinodimethane radical anion (TCNQ −•) and 3-methylpyridinium-1,2,3,5dithiadiazolyl radical cation (3-MepyDTDA +•) afforded isostructural acetonitrile (MeCN) or propionitrile (EtCN) solvates containing cofacial π dimers of homologous components. Loss of lattice solvent from the diamagnetic solvates above 366 K affords a high-temperature paramagnetic phase containing discrete TCNQ −• and weakly bound π dimers of 3-MepyDTDA +• , as evidenced by X-ray diffraction methods and magnetic susceptibility measurements. Below 268 K, a first-order phase transition occurs, leading to a low-temperature diamagnetic phase with TCNQ −• σ dimer…
Simultaneous production of furfural and levulinic acid from pine sawdust via acid-catalysed mechanical depolymerization and microwave irradiation
2019
Abstract In this work pine sawdust was converted into levulinic acid (LA) and furfural. Sawdust was first pre-treated with sulfuric acid-catalysed mechanical depolymerization. The conversion reactions were then performed with microwave heating at 180 °C. To enhance the furfural yield and the efficient separation of furfural and LA, a biphasic water-toluene reaction system was used. The effect of an additional catalyst, AlCl3, on the yield of LA and furfural was also studied. According to the results the pre-treatment method enhanced the yields of LA. In addition, due to the microwave heating the reaction times were short. Additional AlCl3 catalyst enhanced the LA yield, however excellent fu…
Microwave-assisted conversion of novel biomass materials into levulinic acid
2018
Levulinic acid is considered one of the most important platform chemicals. It is currently produced mainly from lignocellulosic biomasses. However, there are also other abundant biomass materials, which could be used as raw materials for levulinic acid production. In this work, levulinic acid was produced from two novel biomasses in the presence of Brønsted (H2SO4) and Lewis acid (CrCl3·6H2O or AlCl3·6H2O) catalysts. The studied materials were carbohydrate-rich potato peel waste and sporocarps of the fungus Cortinarius armillatus. Reaction conditions, i.e., time, temperature, H2SO4, and Lewis acid concentrations, were studied by utilizing full 24-factorial experimental designs. Microwave ir…
Inter-laboratory differences in the apparent quantum yield for the photochemical production of dissolved inorganic carbon in inland waters and implic…
2022
Solar radiation initiates photochemical oxidation of dissolved organic carbon (DOC) to dissolved inorganic carbon (DIC) in inland waters, contributing to their carbon dioxide emissions to the atmosphere. Models can determine photochemical DIC production over large spatiotemporal scales and assess its role in aquatic C cycling. The apparent quantum yield (AQY) spectrum for photochemical DIC production, defined as mol DIC produced per mol chromophoric dissolved organic matter-absorbed photons, is a critical model parameter. In previous studies, the principle for the determination of AQY spectra is the same but methodological specifics differ, and the extent to which these differences influenc…
Efficient stabilisation of a dihydrogenphosphate tetramer and a dihydrogenpyrophosphate dimer by a cyclic pseudopeptide containing 1,4-disubstituted …
2017
A cyclic pseudooctapeptide 2 is described containing 1,4-disubstituted 1,2,3-triazole moieties. This compound features eight converging hydrogen bond donors along the ring, namely four amide NH and four triazole CH groups, which enable 2 to engage in interactions with anions. While fully deprotonated sulfate anions exhibit only moderate affinity for 2, protonated anions such as dihydrogenpyrophosphate and dihydrogenphosphate anions are strongly bound. Complexation of the phosphate-derived anions involves sandwiching of a dihydrogenpyrophosphate dimer or a dihydrogenphosphate tetramer between two pseudopeptide rings. X-ray crystallography provided structural information, while 1 H NMR spectr…
Engineering of charge, biotin-binding and oligomerization of avidin : new tools for avidin-biotin technology
2002
Avidin is a tetrameric glycoprotein found in chicken egg white. Due to its remarkably high affinity for biotin, avidin has widely been used in biological and biotechnical applications in life sciences. Avidin is also a highly stable protein, maintaining its functional tetrameric structure at high temperatures, extremes of pH, and in the presence of strong denaturants. In the present study we wanted to find out whether different properties of avidin can be modified with protein engineering using rational design. We used the 3D-structure of avidin together with sequence information from various avidin-like proteins to plan these changes. Besides shedding more light on the protein chemical bas…
Fluorine-containing functionalized cyclopentene scaffolds through ring contraction and deoxofluorination of various substituted cyclohexenes
2018
The fluorination of some highly‐functionalized cyclopentene derivatives, obtained from various substituted cyclohexenes through a ring‐opening/ring‐contraction procedure, has been investigated. The transformations were found to be highly substrate dependent, and led to the formation of various functionalized alicyclic compounds or heterocycles containing allyl difluoride or vinyl fluoride moieties. peerReviewed
Theoretical and computational studies of magnetic anisotropy and exchange coupling in molecular systems
2018
The field of molecular magnetism studies the magnetic properties of molecular systems as opposed to conventional metal-based magnets. The high chemical modifiability of the constituting molecules makes such materials highly versatile, and the small size of the building blocks leads to the rise of various quantum mechanical phenomena, such as tunneling and entanglement. These phenomena can then be further utilized in the construction of nanoscale quantum devices. This dissertation describes computational and theoretical studies in the field of molecular magnetism using state-of-the-art quantum chemical methods based on ab initio multireference approaches and broken symmetry density functional t…